PC-Compounds ::= { { id { id cid 68898 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { cl, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 11, 23, 12, 21, 18, 20, 21, 13, 15, 19, 14, 20, 22, 18, 20, 24, 14, 19, 12, 16, 17, 30, 31, 14, 18, 21, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 25, 26, 44, 45, 46, 27, 47, 28, 48, 29, 49, 29, 50 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 12658, 10, -3 }, { 8744, 10, -3 }, { 71441, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 75013, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 55443, 10, -4 }, { 84333, 10, -4 }, { 81226, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 93838, 10, -4 }, { 74828, 10, -4 }, { 3732, 10, -3 }, { 61279, 10, -4 }, { 2866, 10, -3 }, { 68335, 10, -4 }, { 3732, 10, -3 }, { 97225, 10, -4 }, { 2, 10, 0 }, { 103903, 10, -4 }, { 100331, 10, -4 }, { 113688, 10, -4 }, { 110116, 10, -4 }, { 116795, 10, -4 }, { 81432, 10, -4 }, { 87364, 10, -4 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 91912, 10, -4 }, { 99731, 10, -4 }, { 95764, 10, -4 }, { 76754, 10, -4 }, { 68934, 10, -4 }, { 72902, 10, -4 }, { 67479, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 101977, 10, -4 }, { 96191, 10, -4 }, { 117829, 10, -4 }, { 112042, 10, -4 } }, y { { 3653, 10, -3 }, { 28282, 10, -4 }, { 7209, 10, -4 }, { -1911, 10, -4 }, { -31911, 10, -4 }, { -9739, 10, -4 }, { -13864, 10, -4 }, { -31911, 10, -4 }, { -16911, 10, -4 }, { -29958, 10, -4 }, { 18776, 10, -4 }, { 9271, 10, -4 }, { -16911, 10, -4 }, { -26911, 10, -4 }, { -4359, 10, -4 }, { 1567, 10, -3 }, { 21883, 10, -4 }, { -11911, 10, -4 }, { -21911, 10, -4 }, { -26911, 10, -4 }, { -2296, 10, -4 }, { -41911, 10, -4 }, { 30344, 10, -4 }, { -11911, 10, -4 }, { 22901, 10, -4 }, { 39849, 10, -4 }, { 24963, 10, -4 }, { 41911, 10, -4 }, { 34468, 10, -4 }, { 3074, 10, -4 }, { 8398, 10, -4 }, { 1838, 10, -4 }, { -3485, 10, -4 }, { 9776, 10, -4 }, { 13744, 10, -4 }, { 21563, 10, -4 }, { 27776, 10, -4 }, { 23809, 10, -4 }, { 1599, 10, -3 }, { -21911, 10, -4 }, { -41911, 10, -4 }, { -48111, 10, -4 }, { -41911, 10, -4 }, { -6542, 10, -4 }, { -8811, 10, -4 }, { -1728, 10, -3 }, { 17007, 10, -4 }, { 44464, 10, -4 }, { 20348, 10, -4 }, { 47804, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 10, 13, 13, 23, 23, 25, 26, 27, 28 }, aid2 { 13, 19, 14, 20, 18, 20, 14, 19, 14, 18, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 653, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB8000400000000000000000000000001600000003C40 0000000000005801C000001E02000000000C4EE1962637BE970C1400A80127F37C0082882D3735 A009D801AE5EC88F6E2AC57B3A9738A8ACC733DAA8678040000000200000000000000040000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-(4-chlorophenoxy)-2-methyl-propyl] 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid [2-(4-chlorophenoxy)-2-methylpropyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-(4-chlorophenoxy)-2-methylpropyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-(4-chlorophenoxy)-2-methylpropyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[2-(4-chloranylphenoxy)-2-methyl-propyl] 2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2,6-diketo-1,3-dimethyl-purin-7-yl)acetic acid [2-(4-chlorophenoxy)-2-methyl-propyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)10-28 -14(25)9-24-11-21-16-15(24)17(26)23(4)18(27)22(16)3/h5-8,11H,9-10H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ICVMNUSJJHSLLM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.1200475" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H21ClN4O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(COC(=O)CN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(COC(=O)CN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 94, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.1200475" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }